dftefe::atoms::SphericalDataInternal Namespace Reference

Functions
void	getValueAnalytical (const utils::Point &point, const utils::Point &origin, const double cutoff, const double smoothness, const std::vector< int > &qNumbers, std::shared_ptr< const utils::Spline > spline, const double polarAngleTolerance, double &value)
void	getGradientValueAnalytical (const utils::Point &point, const utils::Point &origin, const double cutoff, const double smoothness, const std::vector< int > &qNumbers, std::shared_ptr< const utils::Spline > spline, const double polarAngleTolerance, const double cutoffTolerance, const double radiusTolerance, std::vector< double > &gradient)
void	getHessianValueAnalytical (const utils::Point &point, const utils::Point &origin, const double cutoff, const double smoothness, const std::vector< int > &qNumbers, std::shared_ptr< const utils::Spline > spline, const double polarAngleTolerance, const double cutoffTolerance, const double radiusTolerance, std::vector< double > &gradient)
void	getValueAutoDiff (const utils::Point &point, const utils::Point &origin, const double cutoff, const double smoothness, const std::vector< int > &qNumbers, std::shared_ptr< const utils::Spline > spline, const double polarAngleTolerance, double &value)
void	getGradientValueAutoDiff (const utils::Point &point, const utils::Point &origin, const double cutoff, const double smoothness, const std::vector< int > &qNumbers, std::shared_ptr< const utils::Spline > spline, const double polarAngleTolerance, const double radiusTolerance, std::vector< double > &gradient)
void	getHessianValueAutoDiff (const utils::Point &point, const utils::Point &origin, const double cutoff, const double smoothness, const std::vector< int > &qNumbers, std::shared_ptr< const utils::Spline > spline, const double polarAngleTolerance, const double radiusTolerance, std::vector< double > &hessian)

Function Documentation

getGradientValueAnalytical()

void dftefe::atoms::SphericalDataInternal::getGradientValueAnalytical	(	const utils::Point &	point,
		const utils::Point &	origin,
		const double	cutoff,
		const double	smoothness,
		const std::vector< int > &	qNumbers,
		std::shared_ptr< const utils::Spline >	spline,
		const double	polarAngleTolerance,
		const double	cutoffTolerance,
		const double	radiusTolerance,
		std::vector< double > &	gradient
	)

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getGradientValueAutoDiff()

void dftefe::atoms::SphericalDataInternal::getGradientValueAutoDiff	(	const utils::Point &	point,
		const utils::Point &	origin,
		const double	cutoff,
		const double	smoothness,
		const std::vector< int > &	qNumbers,
		std::shared_ptr< const utils::Spline >	spline,
		const double	polarAngleTolerance,
		const double	radiusTolerance,
		std::vector< double > &	gradient
	)

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getHessianValueAnalytical()

void dftefe::atoms::SphericalDataInternal::getHessianValueAnalytical	(	const utils::Point &	point,
		const utils::Point &	origin,
		const double	cutoff,
		const double	smoothness,
		const std::vector< int > &	qNumbers,
		std::shared_ptr< const utils::Spline >	spline,
		const double	polarAngleTolerance,
		const double	cutoffTolerance,
		const double	radiusTolerance,
		std::vector< double > &	gradient
	)

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getHessianValueAutoDiff()

void dftefe::atoms::SphericalDataInternal::getHessianValueAutoDiff	(	const utils::Point &	point,
		const utils::Point &	origin,
		const double	cutoff,
		const double	smoothness,
		const std::vector< int > &	qNumbers,
		std::shared_ptr< const utils::Spline >	spline,
		const double	polarAngleTolerance,
		const double	radiusTolerance,
		std::vector< double > &	hessian
	)

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getValueAnalytical()

void dftefe::atoms::SphericalDataInternal::getValueAnalytical	(	const utils::Point &	point,
		const utils::Point &	origin,
		const double	cutoff,
		const double	smoothness,
		const std::vector< int > &	qNumbers,
		std::shared_ptr< const utils::Spline >	spline,
		const double	polarAngleTolerance,
		double &	value
	)

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getValueAutoDiff()

void dftefe::atoms::SphericalDataInternal::getValueAutoDiff	(	const utils::Point &	point,
		const utils::Point &	origin,
		const double	cutoff,
		const double	smoothness,
		const std::vector< int > &	qNumbers,
		std::shared_ptr< const utils::Spline >	spline,
		const double	polarAngleTolerance,
		double &	value
	)

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